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Download Lattice Dynamics of Molecular Crystals by Salvatore Califano, Vincenzo Schettino, Natale Neto (auth.) PDF

By Salvatore Califano, Vincenzo Schettino, Natale Neto (auth.)

The lattice dynamics of molecular crystals has passed through an enor­ mous development in those final two decades or so. The experimental and theoretical advances were learned through diverse ways. From one part molecular spectroscopists were essentially drawn to the vibrational homes of the molecules themselves subjected to the perturbing effect of the crystal setting. From the opposite part the lattice dynamical concept generic in strong kingdom physics for atomic lattices has been prolonged to molecular arrays. even if the overlap among the 2 methods has been substantial the reference fabric is very scattered in really expert papers. the aim of this publication is to partially fill this hole and to debate the lattice dynamical idea of molecular crystals in a compact and really expert shape. As such, the booklet isn't really meant solely for researchers and experts within the box but in addition for graduate scholars getting into an job in good country mo­ lecular spectroscopy.

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For this reason it is convenient to introduce molecular normal coordinates defined by the relations sm)J 9tm)J p rm)J p LtLt(m)J)qt 9m)J m)J qt m)J qt for t,9- 7,8, •.. •. ,6. 37 remains the same with the obvious limitation that the indices t and e run only from 1 to 6 and the corresponding frequencies wt are equal to zero. C HAP T E R 2 SYMMETRY 2. 1 SPACE GROUP SYHt-lETRY Symmetry plays an important role in the description of molecular crystals since symmetry considerations permit the computation of bulk properties of the entire crystal from a knowledge of the behavior of a very small region.

15 where the coefficients represent now derivatives at equilibrium of explicit functions defining each scalar. The internal coordinates are defined 11,13 so that there is no coupling,at least to the first order, between them and the coordinates used to describe the molecular translations and rotations. Their use simplifies considerably the treatment and permits to incorporate in the lattice dynamics of molecular crystals the large body of information accumulated until now on the dynamics of free molecules.

6. 37 remains the same with the obvious limitation that the indices t and e run only from 1 to 6 and the corresponding frequencies wt are equal to zero. C HAP T E R 2 SYMMETRY 2. 1 SPACE GROUP SYHt-lETRY Symmetry plays an important role in the description of molecular crystals since symmetry considerations permit the computation of bulk properties of the entire crystal from a knowledge of the behavior of a very small region. Group theoretical procedures can be used as is customary for isolated molecules, although there is a relevant difference between the collection of all symmetry elements which leave a given crystal invariant and those which leave a given molecule invariant.

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